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DPGEN2
v0.0.5
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Index
A
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B
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C
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D
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E
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F
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G
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H
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I
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K
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L
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M
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N
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O
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P
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R
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S
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T
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V
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W
A
accurate_ratio() (dpgen2.exploration.report.naive_report.NaiveExplorationReport method)
(dpgen2.exploration.report.report.ExplorationReport method)
(dpgen2.exploration.report.trajs_report.TrajsExplorationReport method)
add() (dpgen2.exploration.selector.conf_filter.ConfFilters method)
add_file() (dpgen2.exploration.task.task.ExplorationTask method)
add_group() (dpgen2.exploration.task.task.ExplorationTaskGroup method)
add_stage_scheduler() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
add_task() (dpgen2.exploration.task.task.ExplorationTaskGroup method)
add_task_group() (dpgen2.exploration.task.stage.ExplorationStage method)
AlloyConf (class in dpgen2.utils.alloy_conf)
B
BCC (class in dpgen2.utils.unit_cells)
C
calculate_ratio() (dpgen2.exploration.report.naive_report.NaiveExplorationReport static method)
candidate_ratio() (dpgen2.exploration.report.naive_report.NaiveExplorationReport method)
(dpgen2.exploration.report.report.ExplorationReport method)
(dpgen2.exploration.report.trajs_report.TrajsExplorationReport method)
chdir() (in module dpgen2.utils.chdir)
check() (dpgen2.exploration.selector.conf_filter.ConfFilter method)
(dpgen2.exploration.selector.conf_filter.ConfFilters method)
clear() (dpgen2.exploration.report.trajs_report.TrajsExplorationReport method)
(dpgen2.exploration.task.stage.ExplorationStage method)
(dpgen2.exploration.task.task.ExplorationTaskGroup method)
CollectData (class in dpgen2.op.collect_data)
command (Argument)
command:
,
[1]
command:
command (Argument)
,
[1]
complete() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method)
(dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
ConcurrentLearning (class in dpgen2.flow.dpgen_loop)
ConcurrentLearningBlock (class in dpgen2.superop.block)
ConcurrentLearningLoop (class in dpgen2.flow.dpgen_loop)
ConfFilter (class in dpgen2.exploration.selector.conf_filter)
ConfFilters (class in dpgen2.exploration.selector.conf_filter)
config_args() (in module dpgen2.op.run_dp_train)
(in module dpgen2.op.run_lmp)
(in module dpgen2.op.run_vasp)
ConfSelector (class in dpgen2.exploration.selector.conf_selector)
ConfSelectorLammpsFrames (class in dpgen2.exploration.selector.conf_selector_frame)
converged() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method)
(dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method)
ConvergenceCheckStageScheduler (class in dpgen2.exploration.scheduler.convergence_check_stage_scheduler)
D
decide_init_model() (dpgen2.op.run_dp_train.RunDPTrain static method)
dflow_config() (in module dpgen2.utils.dflow_config)
DIAMOND (class in dpgen2.utils.unit_cells)
dpgen2
module
dpgen2.constants
module
dpgen2.entrypoint
module
dpgen2.entrypoint.main
module
dpgen2.entrypoint.status
module
dpgen2.entrypoint.submit
module
dpgen2.exploration
module
dpgen2.exploration.report
module
dpgen2.exploration.report.naive_report
module
dpgen2.exploration.report.report
module
dpgen2.exploration.report.trajs_report
module
dpgen2.exploration.scheduler
module
dpgen2.exploration.scheduler.convergence_check_stage_scheduler
module
dpgen2.exploration.scheduler.scheduler
module
dpgen2.exploration.scheduler.stage_scheduler
module
dpgen2.exploration.selector
module
dpgen2.exploration.selector.conf_filter
module
dpgen2.exploration.selector.conf_selector
module
dpgen2.exploration.selector.conf_selector_frame
module
dpgen2.exploration.selector.trust_level
module
dpgen2.exploration.task
module
dpgen2.exploration.task.lmp
module
dpgen2.exploration.task.lmp.lmp_input
module
dpgen2.exploration.task.npt_task_group
module
dpgen2.exploration.task.stage
module
dpgen2.exploration.task.task
module
dpgen2.flow
module
dpgen2.flow.dpgen_loop
module
dpgen2.fp
module
dpgen2.fp.vasp
module
dpgen2.op
module
dpgen2.op.collect_data
module
dpgen2.op.md_settings
module
dpgen2.op.prep_dp_train
module
dpgen2.op.prep_lmp
module
dpgen2.op.prep_vasp
module
dpgen2.op.run_dp_train
module
dpgen2.op.run_lmp
module
dpgen2.op.run_vasp
module
dpgen2.op.select_confs
module
dpgen2.superop
module
dpgen2.superop.block
module
dpgen2.superop.prep_run_dp_train
module
dpgen2.superop.prep_run_fp
module
dpgen2.superop.prep_run_lmp
module
dpgen2.utils
module
dpgen2.utils.alloy_conf
module
dpgen2.utils.chdir
module
dpgen2.utils.dflow_config
module
dpgen2.utils.dflow_query
module
dpgen2.utils.obj_artifact
module
dpgen2.utils.run_command
module
dpgen2.utils.step_config
module
dpgen2.utils.unit_cells
module
dump_object_to_file() (in module dpgen2.utils.obj_artifact)
E
execute() (dpgen2.flow.dpgen_loop.MakeBlockId method)
(dpgen2.flow.dpgen_loop.SchedulerWrapper method)
(dpgen2.op.collect_data.CollectData method)
(dpgen2.op.prep_dp_train.PrepDPTrain method)
(dpgen2.op.prep_lmp.PrepLmp method)
(dpgen2.op.prep_vasp.PrepVasp method)
(dpgen2.op.run_dp_train.RunDPTrain method)
(dpgen2.op.run_lmp.RunLmp method)
(dpgen2.op.run_vasp.RunVasp method)
(dpgen2.op.select_confs.SelectConfs method)
expand_idx() (in module dpgen2.entrypoint.submit)
expand_sys_str() (in module dpgen2.entrypoint.submit)
ExplorationReport (class in dpgen2.exploration.report.report)
ExplorationScheduler (class in dpgen2.exploration.scheduler.scheduler)
ExplorationStage (class in dpgen2.exploration.task.stage)
ExplorationTask (class in dpgen2.exploration.task.task)
ExplorationTaskGroup (class in dpgen2.exploration.task.task)
F
failed_ratio() (dpgen2.exploration.report.naive_report.NaiveExplorationReport method)
(dpgen2.exploration.report.report.ExplorationReport method)
(dpgen2.exploration.report.trajs_report.TrajsExplorationReport method)
FCC (class in dpgen2.utils.unit_cells)
files() (dpgen2.exploration.task.task.ExplorationTask method)
find_slice_ranges() (in module dpgen2.utils.dflow_query)
FooTask (class in dpgen2.exploration.task.task)
FooTaskGroup (class in dpgen2.exploration.task.task)
G
gen_box() (dpgen2.utils.unit_cells.BCC method)
(dpgen2.utils.unit_cells.DIAMOND method)
(dpgen2.utils.unit_cells.FCC method)
(dpgen2.utils.unit_cells.HCP method)
(dpgen2.utils.unit_cells.SC method)
gen_doc() (in module dpgen2.utils.alloy_conf)
(in module dpgen2.utils.step_config)
generate_alloy_conf_args() (in module dpgen2.utils.alloy_conf)
generate_alloy_conf_file_content() (in module dpgen2.utils.alloy_conf)
generate_file_content() (dpgen2.utils.alloy_conf.AlloyConf method)
generate_systems() (dpgen2.utils.alloy_conf.AlloyConf method)
generate_unit_cell() (in module dpgen2.utils.unit_cells)
get_candidates() (dpgen2.exploration.report.trajs_report.TrajsExplorationReport method)
get_convergence_ratio() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
get_input_sign() (dpgen2.flow.dpgen_loop.MakeBlockId class method)
(dpgen2.flow.dpgen_loop.SchedulerWrapper class method)
(dpgen2.op.collect_data.CollectData class method)
(dpgen2.op.prep_dp_train.PrepDPTrain class method)
(dpgen2.op.prep_lmp.PrepLmp class method)
(dpgen2.op.prep_vasp.PrepVasp class method)
(dpgen2.op.run_dp_train.RunDPTrain class method)
(dpgen2.op.run_lmp.RunLmp class method)
(dpgen2.op.run_vasp.RunVasp class method)
(dpgen2.op.select_confs.SelectConfs class method)
get_iteration() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
get_kspacing_kgamma_from_incar() (in module dpgen2.entrypoint.submit)
get_last_iteration() (in module dpgen2.utils.dflow_query)
get_last_scheduler() (in module dpgen2.utils.dflow_query)
get_output_sign() (dpgen2.flow.dpgen_loop.MakeBlockId class method)
(dpgen2.flow.dpgen_loop.SchedulerWrapper class method)
(dpgen2.op.collect_data.CollectData class method)
(dpgen2.op.prep_dp_train.PrepDPTrain class method)
(dpgen2.op.prep_lmp.PrepLmp class method)
(dpgen2.op.prep_vasp.PrepVasp class method)
(dpgen2.op.run_dp_train.RunDPTrain class method)
(dpgen2.op.run_lmp.RunLmp class method)
(dpgen2.op.run_vasp.RunVasp class method)
(dpgen2.op.select_confs.SelectConfs class method)
get_stage() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
get_stage_of_iterations() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
get_subkey() (in module dpgen2.utils.dflow_query)
H
HCP (class in dpgen2.utils.unit_cells)
I
incar_from_file() (dpgen2.fp.vasp.VaspInputs method)
incar_template (dpgen2.fp.vasp.VaspInputs property)
init_executor() (in module dpgen2.utils.step_config)
init_keys (dpgen2.flow.dpgen_loop.ConcurrentLearning property)
init_model_numb_steps (Argument)
init_model_numb_steps:
init_model_numb_steps:
init_model_numb_steps (Argument)
init_model_old_ratio (Argument)
init_model_old_ratio:
init_model_old_ratio:
init_model_old_ratio (Argument)
init_model_policy (Argument)
init_model_policy:
init_model_policy:
init_model_policy (Argument)
init_model_start_lr (Argument)
init_model_start_lr:
init_model_start_lr:
init_model_start_lr (Argument)
init_model_start_pref_e (Argument)
init_model_start_pref_e:
init_model_start_pref_e:
init_model_start_pref_e (Argument)
init_model_start_pref_f (Argument)
init_model_start_pref_f:
init_model_start_pref_f:
init_model_start_pref_f (Argument)
init_model_start_pref_v (Argument)
init_model_start_pref_v:
init_model_start_pref_v:
init_model_start_pref_v (Argument)
input_artifacts (dpgen2.flow.dpgen_loop.ConcurrentLearning property)
(dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property)
(dpgen2.superop.block.ConcurrentLearningBlock property)
(dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property)
(dpgen2.superop.prep_run_fp.PrepRunFp property)
(dpgen2.superop.prep_run_lmp.PrepRunLmp property)
input_parameters (dpgen2.flow.dpgen_loop.ConcurrentLearning property)
(dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property)
(dpgen2.superop.block.ConcurrentLearningBlock property)
(dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property)
(dpgen2.superop.prep_run_fp.PrepRunFp property)
(dpgen2.superop.prep_run_lmp.PrepRunLmp property)
K
keys (dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property)
(dpgen2.superop.block.ConcurrentLearningBlock property)
(dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property)
(dpgen2.superop.prep_run_fp.PrepRunFp property)
(dpgen2.superop.prep_run_lmp.PrepRunLmp property)
L
lebesgue_executor_args() (in module dpgen2.utils.step_config)
lebesgue_extra_args() (in module dpgen2.utils.step_config)
level_f_hi (dpgen2.exploration.selector.trust_level.TrustLevel property)
level_f_lo (dpgen2.exploration.selector.trust_level.TrustLevel property)
level_v_hi (dpgen2.exploration.selector.trust_level.TrustLevel property)
level_v_lo (dpgen2.exploration.selector.trust_level.TrustLevel property)
lmp_args() (dpgen2.op.run_lmp.RunLmp static method)
load_object_from_file() (in module dpgen2.utils.obj_artifact)
log (Argument)
log:
log:
log (Argument)
loop_keys (dpgen2.flow.dpgen_loop.ConcurrentLearning property)
M
main() (in module dpgen2.entrypoint.main)
main_parser() (in module dpgen2.entrypoint.main)
make_concurrent_learning_op() (in module dpgen2.entrypoint.submit)
make_conf_list() (in module dpgen2.entrypoint.submit)
make_kpoints() (dpgen2.fp.vasp.VaspInputs method)
make_kspacing_kpoints() (in module dpgen2.fp.vasp)
make_lmp_input() (in module dpgen2.exploration.task.lmp.lmp_input)
make_naive_exploration_scheduler() (in module dpgen2.entrypoint.submit)
make_potcar() (dpgen2.fp.vasp.VaspInputs method)
make_task() (dpgen2.exploration.task.npt_task_group.NPTTaskGroup method)
(dpgen2.exploration.task.stage.ExplorationStage method)
MakeBlockId (class in dpgen2.flow.dpgen_loop)
MDSettings (class in dpgen2.op.md_settings)
module
dpgen2
dpgen2.constants
dpgen2.entrypoint
dpgen2.entrypoint.main
dpgen2.entrypoint.status
dpgen2.entrypoint.submit
dpgen2.exploration
dpgen2.exploration.report
dpgen2.exploration.report.naive_report
dpgen2.exploration.report.report
dpgen2.exploration.report.trajs_report
dpgen2.exploration.scheduler
dpgen2.exploration.scheduler.convergence_check_stage_scheduler
dpgen2.exploration.scheduler.scheduler
dpgen2.exploration.scheduler.stage_scheduler
dpgen2.exploration.selector
dpgen2.exploration.selector.conf_filter
dpgen2.exploration.selector.conf_selector
dpgen2.exploration.selector.conf_selector_frame
dpgen2.exploration.selector.trust_level
dpgen2.exploration.task
dpgen2.exploration.task.lmp
dpgen2.exploration.task.lmp.lmp_input
dpgen2.exploration.task.npt_task_group
dpgen2.exploration.task.stage
dpgen2.exploration.task.task
dpgen2.flow
dpgen2.flow.dpgen_loop
dpgen2.fp
dpgen2.fp.vasp
dpgen2.op
dpgen2.op.collect_data
dpgen2.op.md_settings
dpgen2.op.prep_dp_train
dpgen2.op.prep_lmp
dpgen2.op.prep_vasp
dpgen2.op.run_dp_train
dpgen2.op.run_lmp
dpgen2.op.run_vasp
dpgen2.op.select_confs
dpgen2.superop
dpgen2.superop.block
dpgen2.superop.prep_run_dp_train
dpgen2.superop.prep_run_fp
dpgen2.superop.prep_run_lmp
dpgen2.utils
dpgen2.utils.alloy_conf
dpgen2.utils.chdir
dpgen2.utils.dflow_config
dpgen2.utils.dflow_query
dpgen2.utils.obj_artifact
dpgen2.utils.run_command
dpgen2.utils.step_config
dpgen2.utils.unit_cells
N
NaiveExplorationReport (class in dpgen2.exploration.report.naive_report)
normalize() (in module dpgen2.utils.alloy_conf)
(in module dpgen2.utils.step_config)
normalize_config() (dpgen2.op.run_dp_train.RunDPTrain static method)
(dpgen2.op.run_lmp.RunLmp static method)
(dpgen2.op.run_vasp.RunVasp static method)
NPTTaskGroup (class in dpgen2.exploration.task.npt_task_group)
numb_atoms() (dpgen2.utils.unit_cells.BCC method)
(dpgen2.utils.unit_cells.DIAMOND method)
(dpgen2.utils.unit_cells.FCC method)
(dpgen2.utils.unit_cells.HCP method)
(dpgen2.utils.unit_cells.SC method)
O
out (Argument)
out:
out:
out (Argument)
output_artifacts (dpgen2.flow.dpgen_loop.ConcurrentLearning property)
(dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property)
(dpgen2.superop.block.ConcurrentLearningBlock property)
(dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property)
(dpgen2.superop.prep_run_fp.PrepRunFp property)
(dpgen2.superop.prep_run_lmp.PrepRunLmp property)
output_parameters (dpgen2.flow.dpgen_loop.ConcurrentLearning property)
(dpgen2.flow.dpgen_loop.ConcurrentLearningLoop property)
(dpgen2.superop.block.ConcurrentLearningBlock property)
(dpgen2.superop.prep_run_dp_train.PrepRunDPTrain property)
(dpgen2.superop.prep_run_fp.PrepRunFp property)
(dpgen2.superop.prep_run_lmp.PrepRunLmp property)
P
parse_args() (in module dpgen2.entrypoint.main)
plan_next_iteration() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method)
(dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
(dpgen2.exploration.scheduler.stage_scheduler.StageScheduler method)
poscar_unit() (dpgen2.utils.unit_cells.BCC method)
(dpgen2.utils.unit_cells.DIAMOND method)
(dpgen2.utils.unit_cells.FCC method)
(dpgen2.utils.unit_cells.HCP method)
(dpgen2.utils.unit_cells.SC method)
potcars (dpgen2.fp.vasp.VaspInputs property)
potcars_from_file() (dpgen2.fp.vasp.VaspInputs method)
PrepDPTrain (class in dpgen2.op.prep_dp_train)
PrepExplorationTaskGroup (in module dpgen2.op.prep_lmp)
PrepLmp (class in dpgen2.op.prep_lmp)
PrepRunDPTrain (class in dpgen2.superop.prep_run_dp_train)
PrepRunFp (class in dpgen2.superop.prep_run_fp)
PrepRunLmp (class in dpgen2.superop.prep_run_lmp)
PrepVasp (class in dpgen2.op.prep_vasp)
print_convergence() (dpgen2.exploration.scheduler.scheduler.ExplorationScheduler method)
print_keys_in_nice_format() (in module dpgen2.utils.dflow_query)
print_list_steps() (in module dpgen2.entrypoint.submit)
R
ratio() (dpgen2.exploration.report.naive_report.NaiveExplorationReport method)
reached_max_iteration() (dpgen2.exploration.scheduler.convergence_check_stage_scheduler.ConvergenceCheckStageScheduler method)
record_one_traj() (dpgen2.exploration.selector.conf_selector_frame.ConfSelectorLammpsFrames method)
record_traj() (dpgen2.exploration.report.trajs_report.TrajsExplorationReport method)
resubmit_concurrent_learning() (in module dpgen2.entrypoint.submit)
run_command() (in module dpgen2.utils.run_command)
RunDPTrain (class in dpgen2.op.run_dp_train)
RunLmp (class in dpgen2.op.run_lmp)
RunVasp (class in dpgen2.op.run_vasp)
S
SC (class in dpgen2.utils.unit_cells)
SchedulerWrapper (class in dpgen2.flow.dpgen_loop)
select() (dpgen2.exploration.selector.conf_selector.ConfSelector method)
(dpgen2.exploration.selector.conf_selector_frame.ConfSelectorLammpsFrames method)
SelectConfs (class in dpgen2.op.select_confs)
set_conf() (dpgen2.exploration.task.npt_task_group.NPTTaskGroup method)
set_directory() (in module dpgen2.utils.chdir)
set_md() (dpgen2.exploration.task.npt_task_group.NPTTaskGroup method)
sort_slice_ops() (in module dpgen2.utils.dflow_query)
StageScheduler (class in dpgen2.exploration.scheduler.stage_scheduler)
status() (in module dpgen2.entrypoint.status)
step_conf_args() (in module dpgen2.utils.step_config)
submit_concurrent_learning() (in module dpgen2.entrypoint.submit)
successful_step_keys() (in module dpgen2.entrypoint.submit)
T
task_list (dpgen2.exploration.task.task.ExplorationTaskGroup property)
(dpgen2.exploration.task.task.FooTaskGroup property)
template_conf_args() (in module dpgen2.utils.step_config)
to_str() (dpgen2.op.md_settings.MDSettings method)
training_args() (dpgen2.op.run_dp_train.RunDPTrain static method)
TrajsExplorationReport (class in dpgen2.exploration.report.trajs_report)
TrustLevel (class in dpgen2.exploration.selector.trust_level)
V
variant_executor() (in module dpgen2.utils.step_config)
vasp_args() (dpgen2.op.run_vasp.RunVasp static method)
VaspInputs (class in dpgen2.fp.vasp)
W
wf_global_workflow() (in module dpgen2.entrypoint.submit)
workflow_concurrent_learning() (in module dpgen2.entrypoint.submit)
write_data_to_input_script() (dpgen2.op.run_dp_train.RunDPTrain static method)
write_other_to_input_script() (dpgen2.op.run_dp_train.RunDPTrain static method)
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